USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 34 HIS : no HE2:sc= -1.1 K(o=-1.1,f=-2.9!) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.016 X(o=-0.016,f=-0.016) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -120:sc= -0.3 (180deg=-2.16!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 150:sc= 0 (180deg=-0.628) USER MOD Single : A 20 LYS NZ :NH3+ -167:sc= -0.0147 (180deg=-0.319) USER MOD Single : A 22 ASN : amide:sc= -0.0177 X(o=-0.018,f=-0.017) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.0064 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 165:sc= -0.0247 (180deg=-0.319) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= -0.0905 K(o=-0.091,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 5 -13.198 -9.421 -11.345 1.00 0.00 N ATOM 2 CA ILE A 5 -12.188 -8.975 -12.357 1.00 0.00 C ATOM 3 C ILE A 5 -11.006 -8.268 -11.604 1.00 0.00 C ATOM 4 O ILE A 5 -10.403 -7.320 -12.115 1.00 0.00 O ATOM 5 CB ILE A 5 -12.887 -7.984 -13.452 1.00 0.00 C ATOM 6 CG1 ILE A 5 -14.117 -8.748 -14.159 1.00 0.00 C ATOM 7 CG2 ILE A 5 -11.814 -7.488 -14.574 1.00 0.00 C ATOM 8 CD1 ILE A 5 -15.074 -7.745 -14.889 1.00 0.00 C ATOM 0 HA ILE A 5 -11.794 -9.831 -12.904 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.255 -7.100 -12.931 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.732 -9.473 -14.877 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.678 -9.308 -13.410 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.311 -6.830 -15.287 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.002 -6.948 -14.087 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.410 -8.354 -15.099 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -15.892 -8.295 -15.354 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -15.479 -7.037 -14.166 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -14.518 -7.204 -15.655 1.00 0.00 H new ATOM 20 N MET A 6 -10.664 -8.787 -10.370 1.00 0.00 N ATOM 21 CA MET A 6 -9.541 -8.217 -9.548 1.00 0.00 C ATOM 22 C MET A 6 -9.594 -6.640 -9.532 1.00 0.00 C ATOM 23 O MET A 6 -8.563 -5.973 -9.465 1.00 0.00 O ATOM 24 CB MET A 6 -8.164 -8.742 -10.156 1.00 0.00 C ATOM 25 CG MET A 6 -8.039 -10.328 -10.042 1.00 0.00 C ATOM 26 SD MET A 6 -7.944 -10.828 -8.280 1.00 0.00 S ATOM 27 CE MET A 6 -7.874 -12.626 -8.498 1.00 0.00 C ATOM 0 H MET A 6 -11.140 -9.579 -9.937 1.00 0.00 H new ATOM 0 HA MET A 6 -9.635 -8.545 -8.513 1.00 0.00 H new ATOM 0 HB2 MET A 6 -8.091 -8.445 -11.202 1.00 0.00 H new ATOM 0 HB3 MET A 6 -7.332 -8.272 -9.632 1.00 0.00 H new ATOM 0 HG2 MET A 6 -8.897 -10.803 -10.517 1.00 0.00 H new ATOM 0 HG3 MET A 6 -7.151 -10.670 -10.573 1.00 0.00 H new ATOM 0 HE1 MET A 6 -7.812 -13.109 -7.523 1.00 0.00 H new ATOM 0 HE2 MET A 6 -8.772 -12.965 -9.015 1.00 0.00 H new ATOM 0 HE3 MET A 6 -6.996 -12.887 -9.088 1.00 0.00 H new ATOM 37 N GLN A 7 -10.844 -6.081 -9.602 1.00 0.00 N ATOM 38 CA GLN A 7 -11.083 -4.590 -9.612 1.00 0.00 C ATOM 39 C GLN A 7 -10.543 -3.940 -8.344 1.00 0.00 C ATOM 40 O GLN A 7 -9.959 -2.849 -8.391 1.00 0.00 O ATOM 41 CB GLN A 7 -12.650 -4.302 -9.749 1.00 0.00 C ATOM 42 CG GLN A 7 -13.131 -4.461 -11.247 1.00 0.00 C ATOM 43 CD GLN A 7 -12.663 -3.265 -12.122 1.00 0.00 C ATOM 44 OE1 GLN A 7 -13.034 -2.125 -11.846 1.00 0.00 O ATOM 45 NE2 GLN A 7 -11.856 -3.462 -13.144 1.00 0.00 N ATOM 0 H GLN A 7 -11.700 -6.633 -9.652 1.00 0.00 H new ATOM 0 HA GLN A 7 -10.555 -4.160 -10.463 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -13.206 -4.989 -9.111 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -12.869 -3.293 -9.399 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -12.740 -5.391 -11.660 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -14.218 -4.532 -11.276 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -11.547 -4.406 -13.375 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -11.540 -2.670 -13.704 1.00 0.00 H new ATOM 54 N ALA A 8 -10.725 -4.629 -7.212 1.00 0.00 N ATOM 55 CA ALA A 8 -10.245 -4.137 -5.909 1.00 0.00 C ATOM 56 C ALA A 8 -8.705 -3.924 -5.945 1.00 0.00 C ATOM 57 O ALA A 8 -8.197 -2.877 -5.510 1.00 0.00 O ATOM 58 CB ALA A 8 -10.605 -5.186 -4.805 1.00 0.00 C ATOM 0 H ALA A 8 -11.201 -5.530 -7.168 1.00 0.00 H new ATOM 0 HA ALA A 8 -10.723 -3.183 -5.687 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.253 -4.830 -3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -11.686 -5.322 -4.771 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.127 -6.138 -5.037 1.00 0.00 H new ATOM 64 N LYS A 9 -7.968 -4.953 -6.464 1.00 0.00 N ATOM 65 CA LYS A 9 -6.479 -4.897 -6.554 1.00 0.00 C ATOM 66 C LYS A 9 -6.018 -3.783 -7.555 1.00 0.00 C ATOM 67 O LYS A 9 -5.065 -3.041 -7.283 1.00 0.00 O ATOM 68 CB LYS A 9 -5.904 -6.311 -6.989 1.00 0.00 C ATOM 69 CG LYS A 9 -4.305 -6.311 -6.955 1.00 0.00 C ATOM 70 CD LYS A 9 -3.715 -7.729 -7.355 1.00 0.00 C ATOM 71 CE LYS A 9 -2.141 -7.712 -7.299 1.00 0.00 C ATOM 72 NZ LYS A 9 -1.632 -9.062 -7.663 1.00 0.00 N ATOM 0 H LYS A 9 -8.376 -5.817 -6.821 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.085 -4.646 -5.569 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.286 -7.084 -6.322 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.251 -6.556 -7.993 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.925 -5.552 -7.639 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.961 -6.041 -5.956 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.100 -8.493 -6.679 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.045 -7.996 -8.359 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.747 -6.963 -7.986 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.802 -7.438 -6.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.593 -9.062 -7.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.000 -9.765 -6.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.947 -9.304 -8.624 1.00 0.00 H new ATOM 86 N GLU A 10 -6.710 -3.691 -8.725 1.00 0.00 N ATOM 87 CA GLU A 10 -6.370 -2.679 -9.775 1.00 0.00 C ATOM 88 C GLU A 10 -6.587 -1.241 -9.205 1.00 0.00 C ATOM 89 O GLU A 10 -5.803 -0.335 -9.453 1.00 0.00 O ATOM 90 CB GLU A 10 -7.265 -2.923 -11.061 1.00 0.00 C ATOM 91 CG GLU A 10 -6.865 -4.281 -11.805 1.00 0.00 C ATOM 92 CD GLU A 10 -7.825 -4.595 -12.995 1.00 0.00 C ATOM 93 OE1 GLU A 10 -8.730 -3.805 -13.256 1.00 0.00 O ATOM 94 OE2 GLU A 10 -7.634 -5.625 -13.612 1.00 0.00 O ATOM 0 H GLU A 10 -7.496 -4.295 -8.966 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.323 -2.781 -10.062 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.315 -2.961 -10.773 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.153 -2.084 -11.748 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.842 -4.206 -12.174 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.887 -5.106 -11.093 1.00 0.00 H new ATOM 101 N ASP A 11 -7.658 -1.087 -8.413 1.00 0.00 N ATOM 102 CA ASP A 11 -7.993 0.201 -7.756 1.00 0.00 C ATOM 103 C ASP A 11 -6.924 0.513 -6.658 1.00 0.00 C ATOM 104 O ASP A 11 -6.650 1.686 -6.360 1.00 0.00 O ATOM 105 CB ASP A 11 -9.441 0.116 -7.136 1.00 0.00 C ATOM 106 CG ASP A 11 -10.520 -0.066 -8.244 1.00 0.00 C ATOM 107 OD1 ASP A 11 -10.327 0.442 -9.342 1.00 0.00 O ATOM 108 OD2 ASP A 11 -11.524 -0.706 -7.968 1.00 0.00 O ATOM 0 H ASP A 11 -8.315 -1.839 -8.206 1.00 0.00 H new ATOM 0 HA ASP A 11 -7.983 1.010 -8.487 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.491 -0.718 -6.436 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.649 1.022 -6.567 1.00 0.00 H new ATOM 113 N PHE A 12 -6.340 -0.566 -6.057 1.00 0.00 N ATOM 114 CA PHE A 12 -5.309 -0.413 -4.985 1.00 0.00 C ATOM 115 C PHE A 12 -3.982 0.236 -5.509 1.00 0.00 C ATOM 116 O PHE A 12 -3.508 1.225 -4.951 1.00 0.00 O ATOM 117 CB PHE A 12 -4.972 -1.834 -4.368 1.00 0.00 C ATOM 118 CG PHE A 12 -4.290 -1.627 -2.977 1.00 0.00 C ATOM 119 CD1 PHE A 12 -5.092 -1.382 -1.849 1.00 0.00 C ATOM 120 CD2 PHE A 12 -2.868 -1.601 -2.838 1.00 0.00 C ATOM 121 CE1 PHE A 12 -4.511 -1.118 -0.622 1.00 0.00 C ATOM 122 CE2 PHE A 12 -2.295 -1.343 -1.578 1.00 0.00 C ATOM 123 CZ PHE A 12 -3.118 -1.099 -0.475 1.00 0.00 C ATOM 0 H PHE A 12 -6.560 -1.534 -6.291 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.730 0.252 -4.231 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.882 -2.424 -4.259 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.311 -2.388 -5.034 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.168 -1.400 -1.941 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.236 -1.778 -3.695 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.140 -0.924 0.234 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.221 -1.334 -1.464 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.680 -0.896 0.491 1.00 0.00 H new ATOM 133 N LYS A 13 -3.409 -0.352 -6.598 1.00 0.00 N ATOM 134 CA LYS A 13 -2.127 0.135 -7.220 1.00 0.00 C ATOM 135 C LYS A 13 -2.298 1.576 -7.753 1.00 0.00 C ATOM 136 O LYS A 13 -1.407 2.421 -7.595 1.00 0.00 O ATOM 137 CB LYS A 13 -1.671 -0.882 -8.376 1.00 0.00 C ATOM 138 CG LYS A 13 -2.830 -1.102 -9.428 1.00 0.00 C ATOM 139 CD LYS A 13 -2.412 -2.120 -10.599 1.00 0.00 C ATOM 140 CE LYS A 13 -2.171 -3.586 -10.066 1.00 0.00 C ATOM 141 NZ LYS A 13 -0.770 -3.697 -9.565 1.00 0.00 N ATOM 0 H LYS A 13 -3.809 -1.164 -7.068 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.341 0.164 -6.465 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.787 -0.492 -8.880 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.390 -1.838 -7.934 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.713 -1.485 -8.916 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.106 -0.143 -9.866 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.194 -2.137 -11.358 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.505 -1.759 -11.084 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.876 -3.817 -9.267 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.344 -4.309 -10.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.266 -4.430 -10.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.285 -2.785 -9.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.781 -3.953 -8.557 1.00 0.00 H new ATOM 155 N LYS A 14 -3.489 1.834 -8.374 1.00 0.00 N ATOM 156 CA LYS A 14 -3.836 3.166 -8.940 1.00 0.00 C ATOM 157 C LYS A 14 -3.833 4.205 -7.838 1.00 0.00 C ATOM 158 O LYS A 14 -3.319 5.304 -8.013 1.00 0.00 O ATOM 159 CB LYS A 14 -5.266 3.117 -9.634 1.00 0.00 C ATOM 160 CG LYS A 14 -5.216 2.292 -10.995 1.00 0.00 C ATOM 161 CD LYS A 14 -6.661 2.191 -11.654 1.00 0.00 C ATOM 162 CE LYS A 14 -6.608 1.393 -13.005 1.00 0.00 C ATOM 163 NZ LYS A 14 -7.981 1.335 -13.578 1.00 0.00 N ATOM 0 H LYS A 14 -4.221 1.134 -8.493 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.093 3.434 -9.691 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.987 2.661 -8.956 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.612 4.131 -9.833 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.528 2.772 -11.691 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.829 1.291 -10.804 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.346 1.699 -10.963 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.054 3.192 -11.834 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.927 1.878 -13.704 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.227 0.386 -12.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.961 0.808 -14.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.616 0.855 -12.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.326 2.301 -13.751 1.00 0.00 H new ATOM 177 N MET A 15 -4.410 3.852 -6.689 1.00 0.00 N ATOM 178 CA MET A 15 -4.451 4.777 -5.553 1.00 0.00 C ATOM 179 C MET A 15 -3.010 5.025 -4.994 1.00 0.00 C ATOM 180 O MET A 15 -2.648 6.138 -4.718 1.00 0.00 O ATOM 181 CB MET A 15 -5.375 4.184 -4.415 1.00 0.00 C ATOM 182 CG MET A 15 -5.709 5.278 -3.305 1.00 0.00 C ATOM 183 SD MET A 15 -6.801 6.564 -4.035 1.00 0.00 S ATOM 184 CE MET A 15 -7.005 7.628 -2.595 1.00 0.00 C ATOM 0 H MET A 15 -4.849 2.947 -6.520 1.00 0.00 H new ATOM 0 HA MET A 15 -4.860 5.729 -5.892 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.302 3.814 -4.853 1.00 0.00 H new ATOM 0 HB3 MET A 15 -4.880 3.332 -3.950 1.00 0.00 H new ATOM 0 HG2 MET A 15 -6.199 4.810 -2.451 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.789 5.732 -2.936 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.646 8.471 -2.853 1.00 0.00 H new ATOM 0 HE2 MET A 15 -7.462 7.060 -1.785 1.00 0.00 H new ATOM 0 HE3 MET A 15 -6.031 7.997 -2.275 1.00 0.00 H new ATOM 194 N MET A 16 -2.238 3.932 -4.815 1.00 0.00 N ATOM 195 CA MET A 16 -0.849 3.988 -4.231 1.00 0.00 C ATOM 196 C MET A 16 0.145 4.801 -5.109 1.00 0.00 C ATOM 197 O MET A 16 0.945 5.593 -4.571 1.00 0.00 O ATOM 198 CB MET A 16 -0.326 2.498 -4.107 1.00 0.00 C ATOM 199 CG MET A 16 -1.037 1.709 -2.932 1.00 0.00 C ATOM 200 SD MET A 16 -0.561 2.394 -1.295 1.00 0.00 S ATOM 201 CE MET A 16 0.907 1.376 -0.959 1.00 0.00 C ATOM 0 H MET A 16 -2.540 2.990 -5.062 1.00 0.00 H new ATOM 0 HA MET A 16 -0.902 4.491 -3.266 1.00 0.00 H new ATOM 0 HB2 MET A 16 -0.497 1.976 -5.048 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.751 2.506 -3.937 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.119 1.766 -3.053 1.00 0.00 H new ATOM 0 HG3 MET A 16 -0.766 0.654 -2.981 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.610 1.942 -0.348 1.00 0.00 H new ATOM 0 HE2 MET A 16 0.609 0.472 -0.427 1.00 0.00 H new ATOM 0 HE3 MET A 16 1.383 1.102 -1.900 1.00 0.00 H new ATOM 211 N GLU A 17 0.102 4.590 -6.446 1.00 0.00 N ATOM 212 CA GLU A 17 1.010 5.304 -7.393 1.00 0.00 C ATOM 213 C GLU A 17 0.602 6.784 -7.503 1.00 0.00 C ATOM 214 O GLU A 17 1.447 7.686 -7.514 1.00 0.00 O ATOM 215 CB GLU A 17 0.988 4.558 -8.816 1.00 0.00 C ATOM 216 CG GLU A 17 -0.377 4.770 -9.581 1.00 0.00 C ATOM 217 CD GLU A 17 -0.493 3.840 -10.832 1.00 0.00 C ATOM 218 OE1 GLU A 17 -0.649 2.640 -10.644 1.00 0.00 O ATOM 219 OE2 GLU A 17 -0.430 4.347 -11.947 1.00 0.00 O ATOM 0 H GLU A 17 -0.542 3.940 -6.896 1.00 0.00 H new ATOM 0 HA GLU A 17 2.034 5.282 -7.020 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.808 4.928 -9.431 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.157 3.491 -8.668 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.208 4.573 -8.903 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.461 5.811 -9.893 1.00 0.00 H new ATOM 226 N GLU A 18 -0.743 6.999 -7.587 1.00 0.00 N ATOM 227 CA GLU A 18 -1.346 8.343 -7.714 1.00 0.00 C ATOM 228 C GLU A 18 -1.250 9.135 -6.388 1.00 0.00 C ATOM 229 O GLU A 18 -1.020 10.361 -6.402 1.00 0.00 O ATOM 230 CB GLU A 18 -2.885 8.199 -8.139 1.00 0.00 C ATOM 231 CG GLU A 18 -3.522 9.609 -8.487 1.00 0.00 C ATOM 232 CD GLU A 18 -5.009 9.487 -8.934 1.00 0.00 C ATOM 233 OE1 GLU A 18 -5.767 8.824 -8.237 1.00 0.00 O ATOM 234 OE2 GLU A 18 -5.357 10.073 -9.949 1.00 0.00 O ATOM 0 H GLU A 18 -1.429 6.244 -7.568 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.794 8.892 -8.477 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -2.966 7.538 -9.002 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.446 7.734 -7.328 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -3.458 10.260 -7.615 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.943 10.082 -9.280 1.00 0.00 H new ATOM 241 N ALA A 19 -1.448 8.440 -5.240 1.00 0.00 N ATOM 242 CA ALA A 19 -1.407 9.095 -3.900 1.00 0.00 C ATOM 243 C ALA A 19 0.045 9.303 -3.470 1.00 0.00 C ATOM 244 O ALA A 19 0.308 9.445 -2.269 1.00 0.00 O ATOM 245 CB ALA A 19 -2.163 8.198 -2.828 1.00 0.00 C ATOM 0 H ALA A 19 -1.636 7.438 -5.210 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.905 10.062 -3.964 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.126 8.686 -1.854 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.202 8.068 -3.130 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.680 7.223 -2.763 1.00 0.00 H new ATOM 251 N LYS A 20 1.003 9.221 -4.467 1.00 0.00 N ATOM 252 CA LYS A 20 2.472 9.292 -4.196 1.00 0.00 C ATOM 253 C LYS A 20 2.706 10.040 -2.882 1.00 0.00 C ATOM 254 O LYS A 20 2.281 11.192 -2.743 1.00 0.00 O ATOM 255 CB LYS A 20 3.219 10.020 -5.402 1.00 0.00 C ATOM 256 CG LYS A 20 4.815 9.814 -5.354 1.00 0.00 C ATOM 257 CD LYS A 20 5.265 8.421 -6.009 1.00 0.00 C ATOM 258 CE LYS A 20 6.809 8.177 -5.786 1.00 0.00 C ATOM 259 NZ LYS A 20 7.568 9.323 -6.333 1.00 0.00 N ATOM 0 H LYS A 20 0.773 9.107 -5.454 1.00 0.00 H new ATOM 0 HA LYS A 20 2.877 8.284 -4.108 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.835 9.637 -6.347 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.993 11.086 -5.375 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.302 10.635 -5.880 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.154 9.853 -4.319 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.694 7.604 -5.568 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.042 8.425 -7.076 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.021 8.060 -4.723 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.118 7.254 -6.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.577 9.076 -6.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.213 9.553 -7.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.449 10.147 -5.710 1.00 0.00 H new ATOM 273 N PHE A 21 3.301 9.331 -1.912 1.00 0.00 N ATOM 274 CA PHE A 21 3.521 9.844 -0.550 1.00 0.00 C ATOM 275 C PHE A 21 4.939 9.514 -0.118 1.00 0.00 C ATOM 276 O PHE A 21 5.654 8.810 -0.837 1.00 0.00 O ATOM 277 CB PHE A 21 2.446 9.181 0.409 1.00 0.00 C ATOM 278 CG PHE A 21 2.620 7.602 0.418 1.00 0.00 C ATOM 279 CD1 PHE A 21 2.041 6.799 -0.610 1.00 0.00 C ATOM 280 CD2 PHE A 21 3.375 6.971 1.435 1.00 0.00 C ATOM 281 CE1 PHE A 21 2.229 5.400 -0.607 1.00 0.00 C ATOM 282 CE2 PHE A 21 3.550 5.573 1.432 1.00 0.00 C ATOM 283 CZ PHE A 21 2.983 4.788 0.412 1.00 0.00 C ATOM 0 H PHE A 21 3.645 8.381 -2.050 1.00 0.00 H new ATOM 0 HA PHE A 21 3.404 10.927 -0.510 1.00 0.00 H new ATOM 0 HB2 PHE A 21 2.559 9.573 1.420 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.441 9.442 0.077 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.458 7.263 -1.392 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.820 7.565 2.219 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.793 4.797 -1.389 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.123 5.102 2.217 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.126 3.717 0.411 1.00 0.00 H new ATOM 293 N ASN A 22 5.345 10.040 1.053 1.00 0.00 N ATOM 294 CA ASN A 22 6.703 9.808 1.595 1.00 0.00 C ATOM 295 C ASN A 22 7.069 8.242 1.537 1.00 0.00 C ATOM 296 O ASN A 22 6.343 7.433 2.118 1.00 0.00 O ATOM 297 CB ASN A 22 6.737 10.353 3.062 1.00 0.00 C ATOM 298 CG ASN A 22 6.582 11.890 3.050 1.00 0.00 C ATOM 299 OD1 ASN A 22 5.595 12.441 3.555 1.00 0.00 O ATOM 300 ND2 ASN A 22 7.510 12.600 2.485 1.00 0.00 N ATOM 0 H ASN A 22 4.756 10.628 1.643 1.00 0.00 H new ATOM 0 HA ASN A 22 7.449 10.331 0.997 1.00 0.00 H new ATOM 0 HB2 ASN A 22 5.935 9.902 3.647 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.676 10.076 3.541 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.428 13.616 2.456 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.321 12.142 2.070 1.00 0.00 H new ATOM 307 N PRO A 23 8.175 7.813 0.825 1.00 0.00 N ATOM 308 CA PRO A 23 8.544 6.338 0.690 1.00 0.00 C ATOM 309 C PRO A 23 9.032 5.744 2.043 1.00 0.00 C ATOM 310 O PRO A 23 9.090 4.511 2.193 1.00 0.00 O ATOM 311 CB PRO A 23 9.678 6.335 -0.415 1.00 0.00 C ATOM 312 CG PRO A 23 10.321 7.695 -0.315 1.00 0.00 C ATOM 313 CD PRO A 23 9.167 8.674 0.068 1.00 0.00 C ATOM 0 HA PRO A 23 7.697 5.712 0.411 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.403 5.541 -0.235 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.261 6.167 -1.408 1.00 0.00 H new ATOM 0 HG2 PRO A 23 11.108 7.702 0.439 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.782 7.982 -1.260 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.532 9.495 0.685 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.713 9.118 -0.818 1.00 0.00 H new ATOM 321 N ARG A 24 9.389 6.641 3.011 1.00 0.00 N ATOM 322 CA ARG A 24 9.907 6.229 4.371 1.00 0.00 C ATOM 323 C ARG A 24 8.757 6.071 5.370 1.00 0.00 C ATOM 324 O ARG A 24 8.981 5.614 6.503 1.00 0.00 O ATOM 325 CB ARG A 24 10.929 7.307 4.886 1.00 0.00 C ATOM 326 CG ARG A 24 12.203 7.358 3.940 1.00 0.00 C ATOM 327 CD ARG A 24 13.217 8.466 4.396 1.00 0.00 C ATOM 328 NE ARG A 24 14.371 8.477 3.462 1.00 0.00 N ATOM 329 CZ ARG A 24 14.327 9.055 2.224 1.00 0.00 C ATOM 330 NH1 ARG A 24 13.225 9.622 1.766 1.00 0.00 N ATOM 331 NH2 ARG A 24 15.390 9.030 1.475 1.00 0.00 N ATOM 0 H ARG A 24 9.331 7.651 2.884 1.00 0.00 H new ATOM 0 HA ARG A 24 10.407 5.265 4.280 1.00 0.00 H new ATOM 0 HB2 ARG A 24 10.451 8.286 4.916 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.234 7.070 5.905 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.698 6.387 3.943 1.00 0.00 H new ATOM 0 HG3 ARG A 24 11.888 7.552 2.915 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.730 9.441 4.405 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.557 8.270 5.413 1.00 0.00 H new ATOM 0 HE ARG A 24 15.239 8.031 3.759 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.382 9.635 2.340 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.217 10.047 0.839 1.00 0.00 H new ATOM 0 HH21 ARG A 24 16.242 8.583 1.814 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.372 9.457 0.549 1.00 0.00 H new ATOM 345 N ALA A 25 7.515 6.411 4.946 1.00 0.00 N ATOM 346 CA ALA A 25 6.331 6.256 5.815 1.00 0.00 C ATOM 347 C ALA A 25 6.043 4.752 5.939 1.00 0.00 C ATOM 348 O ALA A 25 6.471 3.966 5.082 1.00 0.00 O ATOM 349 CB ALA A 25 5.102 7.007 5.222 1.00 0.00 C ATOM 0 H ALA A 25 7.312 6.789 4.020 1.00 0.00 H new ATOM 0 HA ALA A 25 6.524 6.689 6.797 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.244 6.877 5.881 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.333 8.068 5.132 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.868 6.602 4.237 1.00 0.00 H new ATOM 355 N THR A 26 5.349 4.379 7.013 1.00 0.00 N ATOM 356 CA THR A 26 5.000 2.978 7.293 1.00 0.00 C ATOM 357 C THR A 26 3.553 2.751 6.870 1.00 0.00 C ATOM 358 O THR A 26 2.795 3.712 6.658 1.00 0.00 O ATOM 359 CB THR A 26 5.186 2.702 8.856 1.00 0.00 C ATOM 360 OG1 THR A 26 6.286 3.469 9.323 1.00 0.00 O ATOM 361 CG2 THR A 26 5.483 1.185 9.173 1.00 0.00 C ATOM 0 H THR A 26 5.011 5.036 7.716 1.00 0.00 H new ATOM 0 HA THR A 26 5.645 2.295 6.740 1.00 0.00 H new ATOM 0 HB THR A 26 4.254 2.976 9.350 1.00 0.00 H new ATOM 0 HG1 THR A 26 6.411 3.311 10.282 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.601 1.054 10.249 1.00 0.00 H new ATOM 0 HG22 THR A 26 4.654 0.571 8.821 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.400 0.881 8.668 1.00 0.00 H new ATOM 369 N PHE A 27 3.166 1.475 6.783 1.00 0.00 N ATOM 370 CA PHE A 27 1.795 1.073 6.428 1.00 0.00 C ATOM 371 C PHE A 27 0.777 1.625 7.464 1.00 0.00 C ATOM 372 O PHE A 27 -0.289 2.107 7.093 1.00 0.00 O ATOM 373 CB PHE A 27 1.709 -0.496 6.363 1.00 0.00 C ATOM 374 CG PHE A 27 0.208 -0.930 6.158 1.00 0.00 C ATOM 375 CD1 PHE A 27 -0.452 -0.627 4.945 1.00 0.00 C ATOM 376 CD2 PHE A 27 -0.523 -1.562 7.208 1.00 0.00 C ATOM 377 CE1 PHE A 27 -1.799 -0.938 4.777 1.00 0.00 C ATOM 378 CE2 PHE A 27 -1.877 -1.884 7.025 1.00 0.00 C ATOM 379 CZ PHE A 27 -2.517 -1.571 5.813 1.00 0.00 C ATOM 0 H PHE A 27 3.792 0.689 6.956 1.00 0.00 H new ATOM 0 HA PHE A 27 1.546 1.489 5.452 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.323 -0.871 5.544 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.103 -0.931 7.282 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.092 -0.151 4.143 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.035 -1.793 8.143 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.296 -0.694 3.850 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.427 -2.372 7.816 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.560 -1.816 5.675 1.00 0.00 H new ATOM 389 N SER A 28 1.118 1.506 8.757 1.00 0.00 N ATOM 390 CA SER A 28 0.227 1.961 9.863 1.00 0.00 C ATOM 391 C SER A 28 -0.083 3.476 9.722 1.00 0.00 C ATOM 392 O SER A 28 -1.227 3.900 9.924 1.00 0.00 O ATOM 393 CB SER A 28 0.935 1.692 11.226 1.00 0.00 C ATOM 394 OG SER A 28 2.158 2.416 11.260 1.00 0.00 O ATOM 0 H SER A 28 1.999 1.101 9.073 1.00 0.00 H new ATOM 0 HA SER A 28 -0.713 1.411 9.817 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.292 1.998 12.051 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.125 0.626 11.348 1.00 0.00 H new ATOM 0 HG SER A 28 2.610 2.255 12.114 1.00 0.00 H new ATOM 400 N GLU A 29 0.951 4.278 9.352 1.00 0.00 N ATOM 401 CA GLU A 29 0.795 5.751 9.154 1.00 0.00 C ATOM 402 C GLU A 29 -0.044 6.033 7.874 1.00 0.00 C ATOM 403 O GLU A 29 -0.975 6.841 7.891 1.00 0.00 O ATOM 404 CB GLU A 29 2.231 6.412 9.011 1.00 0.00 C ATOM 405 CG GLU A 29 3.067 6.254 10.350 1.00 0.00 C ATOM 406 CD GLU A 29 4.494 6.875 10.229 1.00 0.00 C ATOM 407 OE1 GLU A 29 4.822 7.428 9.178 1.00 0.00 O ATOM 408 OE2 GLU A 29 5.227 6.783 11.194 1.00 0.00 O ATOM 0 H GLU A 29 1.897 3.935 9.185 1.00 0.00 H new ATOM 0 HA GLU A 29 0.278 6.178 10.013 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.769 5.946 8.185 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.126 7.469 8.767 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.532 6.734 11.170 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.152 5.197 10.601 1.00 0.00 H new ATOM 415 N PHE A 30 0.290 5.324 6.771 1.00 0.00 N ATOM 416 CA PHE A 30 -0.431 5.467 5.475 1.00 0.00 C ATOM 417 C PHE A 30 -1.909 4.983 5.597 1.00 0.00 C ATOM 418 O PHE A 30 -2.836 5.624 5.085 1.00 0.00 O ATOM 419 CB PHE A 30 0.324 4.645 4.371 1.00 0.00 C ATOM 420 CG PHE A 30 -0.351 4.922 2.972 1.00 0.00 C ATOM 421 CD1 PHE A 30 -0.079 6.136 2.294 1.00 0.00 C ATOM 422 CD2 PHE A 30 -1.296 4.010 2.412 1.00 0.00 C ATOM 423 CE1 PHE A 30 -0.723 6.431 1.084 1.00 0.00 C ATOM 424 CE2 PHE A 30 -1.947 4.323 1.203 1.00 0.00 C ATOM 425 CZ PHE A 30 -1.661 5.533 0.540 1.00 0.00 C ATOM 0 H PHE A 30 1.052 4.647 6.748 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.451 6.521 5.198 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.376 4.929 4.344 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.287 3.581 4.603 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.628 6.838 2.711 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.512 3.079 2.916 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.498 7.352 0.567 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.666 3.635 0.784 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.162 5.772 -0.387 1.00 0.00 H new ATOM 435 N ALA A 31 -2.096 3.831 6.272 1.00 0.00 N ATOM 436 CA ALA A 31 -3.435 3.224 6.479 1.00 0.00 C ATOM 437 C ALA A 31 -4.300 4.147 7.368 1.00 0.00 C ATOM 438 O ALA A 31 -5.471 4.297 7.123 1.00 0.00 O ATOM 439 CB ALA A 31 -3.262 1.822 7.138 1.00 0.00 C ATOM 0 H ALA A 31 -1.333 3.296 6.687 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.941 3.105 5.521 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.241 1.370 7.293 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -2.667 1.184 6.485 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.756 1.931 8.097 1.00 0.00 H new ATOM 445 N ALA A 32 -3.672 4.774 8.390 1.00 0.00 N ATOM 446 CA ALA A 32 -4.380 5.717 9.323 1.00 0.00 C ATOM 447 C ALA A 32 -4.993 6.920 8.523 1.00 0.00 C ATOM 448 O ALA A 32 -6.117 7.358 8.804 1.00 0.00 O ATOM 449 CB ALA A 32 -3.361 6.242 10.401 1.00 0.00 C ATOM 0 H ALA A 32 -2.681 4.653 8.599 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.193 5.188 9.820 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -3.870 6.926 11.080 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -2.963 5.399 10.966 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.543 6.765 9.905 1.00 0.00 H new ATOM 455 N LYS A 33 -4.246 7.405 7.502 1.00 0.00 N ATOM 456 CA LYS A 33 -4.703 8.515 6.607 1.00 0.00 C ATOM 457 C LYS A 33 -5.849 8.058 5.664 1.00 0.00 C ATOM 458 O LYS A 33 -6.824 8.814 5.438 1.00 0.00 O ATOM 459 CB LYS A 33 -3.454 9.009 5.757 1.00 0.00 C ATOM 460 CG LYS A 33 -2.325 9.675 6.673 1.00 0.00 C ATOM 461 CD LYS A 33 -2.793 11.078 7.250 1.00 0.00 C ATOM 462 CE LYS A 33 -1.704 11.706 8.190 1.00 0.00 C ATOM 463 NZ LYS A 33 -2.195 13.043 8.654 1.00 0.00 N ATOM 0 H LYS A 33 -3.319 7.048 7.271 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.099 9.327 7.217 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.028 8.164 5.215 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.787 9.731 5.011 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.082 9.005 7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.413 9.806 6.090 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.001 11.760 6.426 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.724 10.953 7.803 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.517 11.054 9.043 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.759 11.813 7.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.485 13.476 9.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.353 13.659 7.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.088 12.924 9.174 1.00 0.00 H new ATOM 477 N HIS A 34 -5.713 6.839 5.100 1.00 0.00 N ATOM 478 CA HIS A 34 -6.710 6.278 4.143 1.00 0.00 C ATOM 479 C HIS A 34 -7.703 5.345 4.880 1.00 0.00 C ATOM 480 O HIS A 34 -8.534 4.719 4.251 1.00 0.00 O ATOM 481 CB HIS A 34 -5.923 5.499 3.019 1.00 0.00 C ATOM 482 CG HIS A 34 -5.064 6.491 2.225 1.00 0.00 C ATOM 483 ND1 HIS A 34 -3.952 7.090 2.781 1.00 0.00 N ATOM 484 CD2 HIS A 34 -5.169 7.015 0.952 1.00 0.00 C ATOM 485 CE1 HIS A 34 -3.441 7.932 1.868 1.00 0.00 C ATOM 486 NE2 HIS A 34 -4.143 7.924 0.736 1.00 0.00 N ATOM 0 H HIS A 34 -4.925 6.219 5.286 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.296 7.079 3.692 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -5.293 4.730 3.466 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -6.622 4.991 2.354 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -3.584 6.923 3.718 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -5.933 6.757 0.234 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -2.565 8.543 2.032 1.00 0.00 H new ATOM 494 N ALA A 35 -7.536 5.197 6.225 1.00 0.00 N ATOM 495 CA ALA A 35 -8.390 4.269 7.044 1.00 0.00 C ATOM 496 C ALA A 35 -9.886 4.557 6.806 1.00 0.00 C ATOM 497 O ALA A 35 -10.715 3.627 6.835 1.00 0.00 O ATOM 498 CB ALA A 35 -8.066 4.427 8.589 1.00 0.00 C ATOM 0 H ALA A 35 -6.830 5.698 6.765 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.166 3.248 6.734 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.695 3.747 9.164 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.017 4.190 8.767 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -8.263 5.453 8.899 1.00 0.00 H new ATOM 504 N LYS A 36 -10.223 5.858 6.613 1.00 0.00 N ATOM 505 CA LYS A 36 -11.626 6.300 6.412 1.00 0.00 C ATOM 506 C LYS A 36 -12.084 5.999 4.968 1.00 0.00 C ATOM 507 O LYS A 36 -13.287 6.061 4.676 1.00 0.00 O ATOM 508 CB LYS A 36 -11.706 7.864 6.688 1.00 0.00 C ATOM 509 CG LYS A 36 -11.315 8.201 8.190 1.00 0.00 C ATOM 510 CD LYS A 36 -11.377 9.778 8.461 1.00 0.00 C ATOM 511 CE LYS A 36 -11.014 10.094 9.960 1.00 0.00 C ATOM 512 NZ LYS A 36 -9.625 9.628 10.229 1.00 0.00 N ATOM 0 H LYS A 36 -9.543 6.618 6.592 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.281 5.762 7.098 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -11.037 8.391 6.008 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -12.715 8.221 6.483 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -11.993 7.685 8.870 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -10.311 7.832 8.399 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.685 10.295 7.796 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -12.375 10.153 8.236 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -11.096 11.164 10.150 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.715 9.597 10.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.283 10.049 11.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.616 8.591 10.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.004 9.918 9.447 1.00 0.00 H new ATOM 526 N ASP A 37 -11.118 5.655 4.063 1.00 0.00 N ATOM 527 CA ASP A 37 -11.447 5.334 2.657 1.00 0.00 C ATOM 528 C ASP A 37 -12.258 4.014 2.644 1.00 0.00 C ATOM 529 O ASP A 37 -11.998 3.121 3.449 1.00 0.00 O ATOM 530 CB ASP A 37 -10.127 5.192 1.799 1.00 0.00 C ATOM 531 CG ASP A 37 -9.311 6.510 1.796 1.00 0.00 C ATOM 532 OD1 ASP A 37 -9.624 7.404 2.577 1.00 0.00 O ATOM 533 OD2 ASP A 37 -8.381 6.592 1.020 1.00 0.00 O ATOM 0 H ASP A 37 -10.125 5.596 4.286 1.00 0.00 H new ATOM 0 HA ASP A 37 -12.038 6.136 2.215 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -9.515 4.384 2.201 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -10.384 4.919 0.776 1.00 0.00 H new ATOM 538 N SER A 38 -13.249 3.925 1.744 1.00 0.00 N ATOM 539 CA SER A 38 -14.123 2.731 1.641 1.00 0.00 C ATOM 540 C SER A 38 -13.323 1.524 1.077 1.00 0.00 C ATOM 541 O SER A 38 -13.722 0.371 1.234 1.00 0.00 O ATOM 542 CB SER A 38 -15.328 3.090 0.726 1.00 0.00 C ATOM 543 OG SER A 38 -16.202 3.976 1.434 1.00 0.00 O ATOM 0 H SER A 38 -13.471 4.662 1.074 1.00 0.00 H new ATOM 0 HA SER A 38 -14.490 2.442 2.626 1.00 0.00 H new ATOM 0 HB2 SER A 38 -14.977 3.561 -0.192 1.00 0.00 H new ATOM 0 HB3 SER A 38 -15.863 2.186 0.435 1.00 0.00 H new ATOM 0 HG SER A 38 -16.964 4.209 0.863 1.00 0.00 H new ATOM 549 N ARG A 39 -12.179 1.835 0.439 1.00 0.00 N ATOM 550 CA ARG A 39 -11.267 0.817 -0.138 1.00 0.00 C ATOM 551 C ARG A 39 -10.513 0.074 0.975 1.00 0.00 C ATOM 552 O ARG A 39 -10.038 -1.052 0.766 1.00 0.00 O ATOM 553 CB ARG A 39 -10.225 1.522 -1.089 1.00 0.00 C ATOM 554 CG ARG A 39 -10.951 2.121 -2.367 1.00 0.00 C ATOM 555 CD ARG A 39 -9.923 2.817 -3.323 1.00 0.00 C ATOM 556 NE ARG A 39 -10.647 3.373 -4.490 1.00 0.00 N ATOM 557 CZ ARG A 39 -10.029 4.106 -5.440 1.00 0.00 C ATOM 558 NH1 ARG A 39 -8.758 4.370 -5.334 1.00 0.00 N ATOM 559 NH2 ARG A 39 -10.702 4.554 -6.453 1.00 0.00 N ATOM 0 H ARG A 39 -11.858 2.794 0.307 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.861 0.098 -0.703 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.712 2.318 -0.549 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.464 0.805 -1.399 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.469 1.325 -2.902 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.708 2.841 -2.056 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.396 3.611 -2.794 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.171 2.100 -3.653 1.00 0.00 H new ATOM 0 HE ARG A 39 -11.648 3.196 -4.579 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.230 4.023 -4.533 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.291 4.924 -6.052 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.699 4.353 -6.532 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.235 5.108 -7.171 1.00 0.00 H new ATOM 573 N PHE A 40 -10.360 0.737 2.152 1.00 0.00 N ATOM 574 CA PHE A 40 -9.615 0.131 3.280 1.00 0.00 C ATOM 575 C PHE A 40 -10.378 -1.120 3.840 1.00 0.00 C ATOM 576 O PHE A 40 -9.798 -2.207 4.001 1.00 0.00 O ATOM 577 CB PHE A 40 -9.391 1.203 4.412 1.00 0.00 C ATOM 578 CG PHE A 40 -8.746 0.504 5.666 1.00 0.00 C ATOM 579 CD1 PHE A 40 -7.354 0.267 5.709 1.00 0.00 C ATOM 580 CD2 PHE A 40 -9.569 0.021 6.733 1.00 0.00 C ATOM 581 CE1 PHE A 40 -6.790 -0.431 6.789 1.00 0.00 C ATOM 582 CE2 PHE A 40 -8.991 -0.665 7.811 1.00 0.00 C ATOM 583 CZ PHE A 40 -7.604 -0.893 7.839 1.00 0.00 C ATOM 0 H PHE A 40 -10.733 1.668 2.339 1.00 0.00 H new ATOM 0 HA PHE A 40 -8.643 -0.204 2.919 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -8.741 2.000 4.051 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -10.340 1.664 4.686 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -6.722 0.624 4.909 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -10.636 0.185 6.708 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -5.726 -0.614 6.814 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -9.612 -1.019 8.621 1.00 0.00 H new ATOM 0 HZ PHE A 40 -7.162 -1.424 8.669 1.00 0.00 H new ATOM 593 N LYS A 41 -11.681 -0.899 4.156 1.00 0.00 N ATOM 594 CA LYS A 41 -12.576 -1.946 4.741 1.00 0.00 C ATOM 595 C LYS A 41 -12.975 -2.987 3.671 1.00 0.00 C ATOM 596 O LYS A 41 -13.454 -4.079 4.006 1.00 0.00 O ATOM 597 CB LYS A 41 -13.888 -1.255 5.344 1.00 0.00 C ATOM 598 CG LYS A 41 -14.823 -0.677 4.175 1.00 0.00 C ATOM 599 CD LYS A 41 -16.133 0.019 4.746 1.00 0.00 C ATOM 600 CE LYS A 41 -17.069 0.521 3.571 1.00 0.00 C ATOM 601 NZ LYS A 41 -18.283 1.158 4.157 1.00 0.00 N ATOM 0 H LYS A 41 -12.142 -0.000 4.016 1.00 0.00 H new ATOM 0 HA LYS A 41 -12.036 -2.461 5.536 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -14.446 -1.981 5.936 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -13.601 -0.448 6.018 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -14.259 0.044 3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -15.107 -1.488 3.504 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -16.678 -0.685 5.374 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -15.855 0.862 5.379 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -16.535 1.234 2.943 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -17.353 -0.315 2.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -18.904 1.491 3.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -18.793 0.463 4.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -18.000 1.965 4.749 1.00 0.00 H new ATOM 615 N ALA A 42 -12.777 -2.624 2.367 1.00 0.00 N ATOM 616 CA ALA A 42 -13.119 -3.512 1.208 1.00 0.00 C ATOM 617 C ALA A 42 -12.253 -4.777 1.245 1.00 0.00 C ATOM 618 O ALA A 42 -12.724 -5.875 0.892 1.00 0.00 O ATOM 619 CB ALA A 42 -12.904 -2.747 -0.137 1.00 0.00 C ATOM 0 H ALA A 42 -12.383 -1.724 2.092 1.00 0.00 H new ATOM 0 HA ALA A 42 -14.167 -3.802 1.280 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.155 -3.401 -0.972 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -13.545 -1.866 -0.161 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -11.861 -2.440 -0.218 1.00 0.00 H new ATOM 625 N ILE A 43 -10.996 -4.612 1.698 1.00 0.00 N ATOM 626 CA ILE A 43 -10.058 -5.738 1.828 1.00 0.00 C ATOM 627 C ILE A 43 -10.190 -6.261 3.274 1.00 0.00 C ATOM 628 O ILE A 43 -9.890 -5.537 4.238 1.00 0.00 O ATOM 629 CB ILE A 43 -8.560 -5.259 1.557 1.00 0.00 C ATOM 630 CG1 ILE A 43 -8.482 -4.339 0.240 1.00 0.00 C ATOM 631 CG2 ILE A 43 -7.579 -6.508 1.442 1.00 0.00 C ATOM 632 CD1 ILE A 43 -9.091 -5.000 -1.020 1.00 0.00 C ATOM 0 H ILE A 43 -10.609 -3.711 1.979 1.00 0.00 H new ATOM 0 HA ILE A 43 -10.289 -6.516 1.101 1.00 0.00 H new ATOM 0 HB ILE A 43 -8.237 -4.656 2.406 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.000 -3.400 0.433 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -7.439 -4.092 0.042 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -6.564 -6.157 1.257 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -7.603 -7.076 2.372 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -7.898 -7.146 0.618 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -9.002 -4.320 -1.867 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -8.558 -5.925 -1.240 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.143 -5.222 -0.842 1.00 0.00 H new ATOM 644 N GLU A 44 -10.661 -7.519 3.397 1.00 0.00 N ATOM 645 CA GLU A 44 -10.868 -8.187 4.697 1.00 0.00 C ATOM 646 C GLU A 44 -9.501 -8.507 5.355 1.00 0.00 C ATOM 647 O GLU A 44 -9.338 -8.374 6.579 1.00 0.00 O ATOM 648 CB GLU A 44 -11.698 -9.526 4.441 1.00 0.00 C ATOM 649 CG GLU A 44 -12.065 -10.268 5.804 1.00 0.00 C ATOM 650 CD GLU A 44 -12.900 -11.562 5.567 1.00 0.00 C ATOM 651 OE1 GLU A 44 -13.417 -11.751 4.467 1.00 0.00 O ATOM 652 OE2 GLU A 44 -13.010 -12.336 6.501 1.00 0.00 O ATOM 0 H GLU A 44 -10.909 -8.100 2.596 1.00 0.00 H new ATOM 0 HA GLU A 44 -11.420 -7.535 5.375 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -12.613 -9.288 3.900 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.118 -10.197 3.807 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.148 -10.522 6.335 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.626 -9.588 6.445 1.00 0.00 H new ATOM 659 N LYS A 45 -8.542 -8.978 4.509 1.00 0.00 N ATOM 660 CA LYS A 45 -7.189 -9.384 4.970 1.00 0.00 C ATOM 661 C LYS A 45 -6.234 -8.171 5.042 1.00 0.00 C ATOM 662 O LYS A 45 -5.766 -7.670 4.015 1.00 0.00 O ATOM 663 CB LYS A 45 -6.601 -10.476 3.970 1.00 0.00 C ATOM 664 CG LYS A 45 -7.491 -11.802 3.995 1.00 0.00 C ATOM 665 CD LYS A 45 -6.892 -12.900 3.004 1.00 0.00 C ATOM 666 CE LYS A 45 -7.752 -14.210 3.011 1.00 0.00 C ATOM 667 NZ LYS A 45 -7.131 -15.186 2.061 1.00 0.00 N ATOM 0 H LYS A 45 -8.684 -9.085 3.505 1.00 0.00 H new ATOM 0 HA LYS A 45 -7.275 -9.803 5.973 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.571 -10.071 2.958 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.575 -10.716 4.248 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.529 -12.201 5.008 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.515 -11.564 3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.852 -12.495 1.993 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.868 -13.134 3.295 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.793 -14.632 4.015 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -8.778 -13.992 2.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.689 -16.064 2.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.113 -14.777 1.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.159 -15.396 2.366 1.00 0.00 H new ATOM 681 N MET A 46 -5.924 -7.746 6.282 1.00 0.00 N ATOM 682 CA MET A 46 -4.995 -6.629 6.557 1.00 0.00 C ATOM 683 C MET A 46 -3.547 -7.035 6.124 1.00 0.00 C ATOM 684 O MET A 46 -2.747 -6.197 5.696 1.00 0.00 O ATOM 685 CB MET A 46 -5.068 -6.260 8.099 1.00 0.00 C ATOM 686 CG MET A 46 -6.335 -5.339 8.422 1.00 0.00 C ATOM 687 SD MET A 46 -7.886 -6.276 8.157 1.00 0.00 S ATOM 688 CE MET A 46 -9.085 -4.924 8.402 1.00 0.00 C ATOM 0 H MET A 46 -6.312 -8.168 7.126 1.00 0.00 H new ATOM 0 HA MET A 46 -5.278 -5.747 5.983 1.00 0.00 H new ATOM 0 HB2 MET A 46 -5.121 -7.174 8.691 1.00 0.00 H new ATOM 0 HB3 MET A 46 -4.156 -5.742 8.394 1.00 0.00 H new ATOM 0 HG2 MET A 46 -6.285 -4.989 9.453 1.00 0.00 H new ATOM 0 HG3 MET A 46 -6.323 -4.455 7.784 1.00 0.00 H new ATOM 0 HE1 MET A 46 -10.097 -5.309 8.278 1.00 0.00 H new ATOM 0 HE2 MET A 46 -8.972 -4.515 9.406 1.00 0.00 H new ATOM 0 HE3 MET A 46 -8.903 -4.139 7.668 1.00 0.00 H new ATOM 698 N LYS A 47 -3.242 -8.342 6.258 1.00 0.00 N ATOM 699 CA LYS A 47 -1.918 -8.910 5.904 1.00 0.00 C ATOM 700 C LYS A 47 -1.620 -8.704 4.405 1.00 0.00 C ATOM 701 O LYS A 47 -0.474 -8.402 4.017 1.00 0.00 O ATOM 702 CB LYS A 47 -1.920 -10.457 6.226 1.00 0.00 C ATOM 703 CG LYS A 47 -2.062 -10.704 7.791 1.00 0.00 C ATOM 704 CD LYS A 47 -2.029 -12.263 8.114 1.00 0.00 C ATOM 705 CE LYS A 47 -2.149 -12.526 9.655 1.00 0.00 C ATOM 706 NZ LYS A 47 -2.098 -13.999 9.891 1.00 0.00 N ATOM 0 H LYS A 47 -3.902 -9.034 6.613 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.149 -8.402 6.486 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.742 -10.942 5.700 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -0.998 -10.910 5.863 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.253 -10.200 8.320 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.996 -10.272 8.150 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.846 -12.762 7.593 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.101 -12.695 7.740 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.338 -12.029 10.188 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -3.082 -12.113 10.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.177 -14.190 10.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.886 -14.458 9.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.196 -14.376 9.537 1.00 0.00 H new ATOM 720 N ASP A 48 -2.671 -8.849 3.561 1.00 0.00 N ATOM 721 CA ASP A 48 -2.532 -8.665 2.098 1.00 0.00 C ATOM 722 C ASP A 48 -2.170 -7.190 1.792 1.00 0.00 C ATOM 723 O ASP A 48 -1.400 -6.914 0.882 1.00 0.00 O ATOM 724 CB ASP A 48 -3.865 -9.071 1.372 1.00 0.00 C ATOM 725 CG ASP A 48 -3.741 -8.910 -0.167 1.00 0.00 C ATOM 726 OD1 ASP A 48 -2.938 -9.620 -0.749 1.00 0.00 O ATOM 727 OD2 ASP A 48 -4.435 -8.070 -0.725 1.00 0.00 O ATOM 0 H ASP A 48 -3.614 -9.090 3.865 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.733 -9.307 1.728 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.112 -10.105 1.613 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.684 -8.453 1.740 1.00 0.00 H new ATOM 732 N ARG A 49 -2.750 -6.248 2.575 1.00 0.00 N ATOM 733 CA ARG A 49 -2.494 -4.800 2.371 1.00 0.00 C ATOM 734 C ARG A 49 -0.990 -4.489 2.644 1.00 0.00 C ATOM 735 O ARG A 49 -0.357 -3.706 1.917 1.00 0.00 O ATOM 736 CB ARG A 49 -3.373 -3.949 3.357 1.00 0.00 C ATOM 737 CG ARG A 49 -4.918 -4.197 3.131 1.00 0.00 C ATOM 738 CD ARG A 49 -5.763 -3.306 4.130 1.00 0.00 C ATOM 739 NE ARG A 49 -5.540 -1.879 3.801 1.00 0.00 N ATOM 740 CZ ARG A 49 -6.120 -1.263 2.751 1.00 0.00 C ATOM 741 NH1 ARG A 49 -6.922 -1.916 1.927 1.00 0.00 N ATOM 742 NH2 ARG A 49 -5.859 -0.007 2.525 1.00 0.00 N ATOM 0 H ARG A 49 -3.388 -6.459 3.342 1.00 0.00 H new ATOM 0 HA ARG A 49 -2.748 -4.543 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -3.111 -4.199 4.385 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.151 -2.891 3.220 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.186 -3.958 2.102 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -5.152 -5.251 3.284 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -6.822 -3.551 4.051 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.466 -3.507 5.159 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.917 -1.335 4.398 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.113 -2.906 2.079 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -7.350 -1.429 1.139 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.222 0.500 3.139 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.292 0.469 1.734 1.00 0.00 H new ATOM 756 N GLU A 50 -0.441 -5.127 3.725 1.00 0.00 N ATOM 757 CA GLU A 50 0.981 -4.939 4.129 1.00 0.00 C ATOM 758 C GLU A 50 1.918 -5.476 3.016 1.00 0.00 C ATOM 759 O GLU A 50 2.962 -4.870 2.720 1.00 0.00 O ATOM 760 CB GLU A 50 1.275 -5.704 5.501 1.00 0.00 C ATOM 761 CG GLU A 50 2.755 -5.387 6.029 1.00 0.00 C ATOM 762 CD GLU A 50 3.050 -6.101 7.373 1.00 0.00 C ATOM 763 OE1 GLU A 50 2.276 -5.920 8.301 1.00 0.00 O ATOM 764 OE2 GLU A 50 4.050 -6.802 7.448 1.00 0.00 O ATOM 0 H GLU A 50 -0.961 -5.769 4.323 1.00 0.00 H new ATOM 0 HA GLU A 50 1.167 -3.875 4.275 1.00 0.00 H new ATOM 0 HB2 GLU A 50 0.545 -5.404 6.253 1.00 0.00 H new ATOM 0 HB3 GLU A 50 1.159 -6.778 5.355 1.00 0.00 H new ATOM 0 HG2 GLU A 50 3.483 -5.703 5.282 1.00 0.00 H new ATOM 0 HG3 GLU A 50 2.874 -4.311 6.155 1.00 0.00 H new ATOM 771 N ALA A 51 1.543 -6.645 2.420 1.00 0.00 N ATOM 772 CA ALA A 51 2.366 -7.280 1.346 1.00 0.00 C ATOM 773 C ALA A 51 2.590 -6.280 0.180 1.00 0.00 C ATOM 774 O ALA A 51 3.718 -6.048 -0.241 1.00 0.00 O ATOM 775 CB ALA A 51 1.633 -8.565 0.805 1.00 0.00 C ATOM 0 H ALA A 51 0.694 -7.158 2.658 1.00 0.00 H new ATOM 0 HA ALA A 51 3.333 -7.561 1.763 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.236 -9.025 0.022 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.494 -9.275 1.620 1.00 0.00 H new ATOM 0 HB3 ALA A 51 0.661 -8.285 0.398 1.00 0.00 H new ATOM 781 N LEU A 52 1.481 -5.672 -0.306 1.00 0.00 N ATOM 782 CA LEU A 52 1.539 -4.663 -1.411 1.00 0.00 C ATOM 783 C LEU A 52 2.316 -3.411 -0.989 1.00 0.00 C ATOM 784 O LEU A 52 3.077 -2.845 -1.782 1.00 0.00 O ATOM 785 CB LEU A 52 0.073 -4.273 -1.876 1.00 0.00 C ATOM 786 CG LEU A 52 -0.527 -5.308 -2.963 1.00 0.00 C ATOM 787 CD1 LEU A 52 0.244 -5.208 -4.363 1.00 0.00 C ATOM 788 CD2 LEU A 52 -0.494 -6.785 -2.411 1.00 0.00 C ATOM 0 H LEU A 52 0.539 -5.855 0.041 1.00 0.00 H new ATOM 0 HA LEU A 52 2.069 -5.115 -2.249 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.584 -4.242 -1.007 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.085 -3.270 -2.302 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.566 -5.030 -3.139 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.188 -5.919 -5.068 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.146 -4.198 -4.761 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.299 -5.439 -4.215 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.903 -7.463 -3.160 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.535 -7.068 -2.189 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -1.091 -6.847 -1.501 1.00 0.00 H new ATOM 800 N PHE A 53 2.097 -2.969 0.266 1.00 0.00 N ATOM 801 CA PHE A 53 2.764 -1.765 0.802 1.00 0.00 C ATOM 802 C PHE A 53 4.310 -1.964 0.777 1.00 0.00 C ATOM 803 O PHE A 53 5.055 -1.080 0.358 1.00 0.00 O ATOM 804 CB PHE A 53 2.268 -1.524 2.264 1.00 0.00 C ATOM 805 CG PHE A 53 2.851 -0.168 2.781 1.00 0.00 C ATOM 806 CD1 PHE A 53 4.105 -0.131 3.450 1.00 0.00 C ATOM 807 CD2 PHE A 53 2.158 1.038 2.539 1.00 0.00 C ATOM 808 CE1 PHE A 53 4.640 1.090 3.858 1.00 0.00 C ATOM 809 CE2 PHE A 53 2.701 2.250 2.954 1.00 0.00 C ATOM 810 CZ PHE A 53 3.940 2.282 3.611 1.00 0.00 C ATOM 0 H PHE A 53 1.466 -3.426 0.925 1.00 0.00 H new ATOM 0 HA PHE A 53 2.519 -0.897 0.189 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.179 -1.501 2.293 1.00 0.00 H new ATOM 0 HB3 PHE A 53 2.587 -2.342 2.910 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.643 -1.048 3.642 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.205 1.020 2.031 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.593 1.119 4.364 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.166 3.170 2.770 1.00 0.00 H new ATOM 0 HZ PHE A 53 4.357 3.227 3.928 1.00 0.00 H new ATOM 820 N ASN A 54 4.755 -3.145 1.252 1.00 0.00 N ATOM 821 CA ASN A 54 6.206 -3.482 1.305 1.00 0.00 C ATOM 822 C ASN A 54 6.806 -3.517 -0.138 1.00 0.00 C ATOM 823 O ASN A 54 7.917 -3.008 -0.375 1.00 0.00 O ATOM 824 CB ASN A 54 6.380 -4.891 1.991 1.00 0.00 C ATOM 825 CG ASN A 54 6.027 -4.856 3.502 1.00 0.00 C ATOM 826 OD1 ASN A 54 5.951 -3.783 4.117 1.00 0.00 O ATOM 827 ND2 ASN A 54 5.828 -5.984 4.135 1.00 0.00 N ATOM 0 H ASN A 54 4.142 -3.881 1.603 1.00 0.00 H new ATOM 0 HA ASN A 54 6.734 -2.722 1.882 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.744 -5.619 1.488 1.00 0.00 H new ATOM 0 HB3 ASN A 54 7.409 -5.228 1.868 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.611 -5.978 5.132 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.890 -6.869 3.632 1.00 0.00 H new ATOM 834 N GLU A 55 6.029 -4.109 -1.093 1.00 0.00 N ATOM 835 CA GLU A 55 6.442 -4.207 -2.525 1.00 0.00 C ATOM 836 C GLU A 55 6.436 -2.814 -3.170 1.00 0.00 C ATOM 837 O GLU A 55 7.316 -2.495 -3.970 1.00 0.00 O ATOM 838 CB GLU A 55 5.451 -5.164 -3.318 1.00 0.00 C ATOM 839 CG GLU A 55 5.610 -6.673 -2.848 1.00 0.00 C ATOM 840 CD GLU A 55 4.580 -7.611 -3.542 1.00 0.00 C ATOM 841 OE1 GLU A 55 3.819 -7.145 -4.390 1.00 0.00 O ATOM 842 OE2 GLU A 55 4.574 -8.778 -3.205 1.00 0.00 O ATOM 0 H GLU A 55 5.118 -4.523 -0.897 1.00 0.00 H new ATOM 0 HA GLU A 55 7.450 -4.621 -2.569 1.00 0.00 H new ATOM 0 HB2 GLU A 55 4.423 -4.838 -3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 55 5.649 -5.091 -4.387 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.620 -7.017 -3.069 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.483 -6.731 -1.767 1.00 0.00 H new ATOM 849 N PHE A 56 5.403 -1.994 -2.833 1.00 0.00 N ATOM 850 CA PHE A 56 5.255 -0.635 -3.409 1.00 0.00 C ATOM 851 C PHE A 56 6.478 0.251 -3.039 1.00 0.00 C ATOM 852 O PHE A 56 7.064 0.891 -3.908 1.00 0.00 O ATOM 853 CB PHE A 56 3.937 0.026 -2.860 1.00 0.00 C ATOM 854 CG PHE A 56 3.813 1.482 -3.449 1.00 0.00 C ATOM 855 CD1 PHE A 56 3.422 1.654 -4.794 1.00 0.00 C ATOM 856 CD2 PHE A 56 4.150 2.632 -2.666 1.00 0.00 C ATOM 857 CE1 PHE A 56 3.357 2.934 -5.351 1.00 0.00 C ATOM 858 CE2 PHE A 56 4.090 3.915 -3.239 1.00 0.00 C ATOM 859 CZ PHE A 56 3.695 4.068 -4.580 1.00 0.00 C ATOM 0 H PHE A 56 4.669 -2.250 -2.172 1.00 0.00 H new ATOM 0 HA PHE A 56 5.201 -0.717 -4.495 1.00 0.00 H new ATOM 0 HB2 PHE A 56 3.070 -0.570 -3.143 1.00 0.00 H new ATOM 0 HB3 PHE A 56 3.958 0.060 -1.771 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.172 0.793 -5.396 1.00 0.00 H new ATOM 0 HD2 PHE A 56 4.450 2.514 -1.635 1.00 0.00 H new ATOM 0 HE1 PHE A 56 3.046 3.057 -6.378 1.00 0.00 H new ATOM 0 HE2 PHE A 56 4.347 4.782 -2.649 1.00 0.00 H new ATOM 0 HZ PHE A 56 3.650 5.053 -5.020 1.00 0.00 H new ATOM 869 N VAL A 57 6.843 0.269 -1.725 1.00 0.00 N ATOM 870 CA VAL A 57 8.006 1.067 -1.227 1.00 0.00 C ATOM 871 C VAL A 57 9.319 0.539 -1.852 1.00 0.00 C ATOM 872 O VAL A 57 10.171 1.327 -2.296 1.00 0.00 O ATOM 873 CB VAL A 57 8.072 0.966 0.373 1.00 0.00 C ATOM 874 CG1 VAL A 57 9.409 1.622 0.959 1.00 0.00 C ATOM 875 CG2 VAL A 57 6.804 1.684 1.015 1.00 0.00 C ATOM 0 H VAL A 57 6.355 -0.254 -0.997 1.00 0.00 H new ATOM 0 HA VAL A 57 7.881 2.110 -1.517 1.00 0.00 H new ATOM 0 HB VAL A 57 8.074 -0.092 0.634 1.00 0.00 H new ATOM 0 HG11 VAL A 57 9.413 1.532 2.045 1.00 0.00 H new ATOM 0 HG12 VAL A 57 10.277 1.106 0.549 1.00 0.00 H new ATOM 0 HG13 VAL A 57 9.449 2.676 0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 57 6.856 1.611 2.101 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.793 2.734 0.722 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.894 1.199 0.662 1.00 0.00 H new ATOM 885 N ALA A 58 9.475 -0.813 -1.861 1.00 0.00 N ATOM 886 CA ALA A 58 10.694 -1.467 -2.417 1.00 0.00 C ATOM 887 C ALA A 58 10.798 -1.213 -3.954 1.00 0.00 C ATOM 888 O ALA A 58 11.890 -0.955 -4.481 1.00 0.00 O ATOM 889 CB ALA A 58 10.632 -3.010 -2.114 1.00 0.00 C ATOM 0 H ALA A 58 8.782 -1.465 -1.495 1.00 0.00 H new ATOM 0 HA ALA A 58 11.581 -1.042 -1.947 1.00 0.00 H new ATOM 0 HB1 ALA A 58 11.520 -3.496 -2.518 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.590 -3.168 -1.036 1.00 0.00 H new ATOM 0 HB3 ALA A 58 9.743 -3.436 -2.578 1.00 0.00 H new ATOM 895 N ALA A 59 9.629 -1.269 -4.652 1.00 0.00 N ATOM 896 CA ALA A 59 9.549 -1.030 -6.126 1.00 0.00 C ATOM 897 C ALA A 59 9.715 0.487 -6.461 1.00 0.00 C ATOM 898 O ALA A 59 10.401 0.851 -7.428 1.00 0.00 O ATOM 899 CB ALA A 59 8.151 -1.535 -6.639 1.00 0.00 C ATOM 0 H ALA A 59 8.729 -1.477 -4.220 1.00 0.00 H new ATOM 0 HA ALA A 59 10.356 -1.572 -6.619 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.076 -1.368 -7.714 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.049 -2.600 -6.429 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.357 -0.988 -6.130 1.00 0.00 H new ATOM 905 N ALA A 60 9.041 1.363 -5.647 1.00 0.00 N ATOM 906 CA ALA A 60 9.079 2.848 -5.854 1.00 0.00 C ATOM 907 C ALA A 60 10.504 3.394 -5.608 1.00 0.00 C ATOM 908 O ALA A 60 10.996 4.246 -6.365 1.00 0.00 O ATOM 909 CB ALA A 60 8.079 3.542 -4.854 1.00 0.00 C ATOM 0 H ALA A 60 8.473 1.069 -4.852 1.00 0.00 H new ATOM 0 HA ALA A 60 8.790 3.065 -6.882 1.00 0.00 H new ATOM 0 HB1 ALA A 60 8.106 4.621 -5.003 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.069 3.175 -5.036 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.370 3.310 -3.829 1.00 0.00 H new ATOM 915 N ARG A 61 11.159 2.898 -4.510 1.00 0.00 N ATOM 916 CA ARG A 61 12.549 3.335 -4.161 1.00 0.00 C ATOM 917 C ARG A 61 13.553 2.770 -5.170 1.00 0.00 C ATOM 918 O ARG A 61 14.458 3.475 -5.645 1.00 0.00 O ATOM 919 CB ARG A 61 12.920 2.874 -2.695 1.00 0.00 C ATOM 920 CG ARG A 61 14.371 3.399 -2.278 1.00 0.00 C ATOM 921 CD ARG A 61 14.721 2.970 -0.816 1.00 0.00 C ATOM 922 NE ARG A 61 14.792 1.483 -0.740 1.00 0.00 N ATOM 923 CZ ARG A 61 14.977 0.820 0.424 1.00 0.00 C ATOM 924 NH1 ARG A 61 15.092 1.483 1.547 1.00 0.00 N ATOM 925 NH2 ARG A 61 15.041 -0.485 0.428 1.00 0.00 N ATOM 0 H ARG A 61 10.758 2.214 -3.868 1.00 0.00 H new ATOM 0 HA ARG A 61 12.592 4.423 -4.202 1.00 0.00 H new ATOM 0 HB2 ARG A 61 12.177 3.252 -1.992 1.00 0.00 H new ATOM 0 HB3 ARG A 61 12.892 1.786 -2.634 1.00 0.00 H new ATOM 0 HG2 ARG A 61 15.117 3.002 -2.966 1.00 0.00 H new ATOM 0 HG3 ARG A 61 14.407 4.485 -2.361 1.00 0.00 H new ATOM 0 HD2 ARG A 61 15.674 3.406 -0.515 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.966 3.345 -0.125 1.00 0.00 H new ATOM 0 HE ARG A 61 14.697 0.944 -1.601 1.00 0.00 H new ATOM 0 HH11 ARG A 61 15.042 2.502 1.545 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.231 0.981 2.424 1.00 0.00 H new ATOM 0 HH21 ARG A 61 14.951 -1.003 -0.446 1.00 0.00 H new ATOM 0 HH22 ARG A 61 15.181 -0.986 1.305 1.00 0.00 H new